3-[4-(diethylamino)phenyl]-8-ethyl-6-imino-1-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile

C22H25N5O2 — CID 3363903

IUPAC3-[4-(diethylamino)phenyl]-8-ethyl-6-imino-1-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
SMILES[H]/N=C1\OC2(C)OC(c3ccc(N(CC)CC)cc3)C(C#N)(C#N)C1(C#N)C2CC
InChIInChI=1S/C22H25N5O2/c1-5-17-20(4)28-18(15-8-10-16(11-9-15)27(6-2)7-3)21(12-23,13-24)22(17,14-25)19(26)29-20/h8-11,17-18,26H,5-7H2,1-4H3/b26-19-
InChIKeyZRZOTLDEFHDHCN-XHPQRKPJSA-N
MW391.48 g/mol
LogP3.90
Rot. Bonds5

About 3-[4-(diethylamino)phenyl]-8-ethyl-6-imino-1-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile

3-[4-(diethylamino)phenyl]-8-ethyl-6-imino-1-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile (PubChem CID 3363903) has the molecular formula C22H25N5O2 and a molecular weight of 391.48 g/mol. Its IUPAC name is 3-[4-(diethylamino)phenyl]-8-ethyl-6-imino-1-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile.

Molecular Properties

Compound Name3-[4-(diethylamino)phenyl]-8-ethyl-6-imino-1-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
PubChem CID3363903
Molecular FormulaC22H25N5O2
Molecular Weight391.48 g/mol
Exact Mass391.20
IUPAC Name3-[4-(diethylamino)phenyl]-8-ethyl-6-imino-1-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
SMILES[H]/N=C1\OC2(C)OC(c3ccc(N(CC)CC)cc3)C(C#N)(C#N)C1(C#N)C2CC
InChIInChI=1S/C22H25N5O2/c1-5-17-20(4)28-18(15-8-10-16(11-9-15)27(6-2)7-3)21(12-23,13-24)22(17,14-25)19(26)29-20/h8-11,17-18,26H,5-7H2,1-4H3/b26-19-
InChIKeyZRZOTLDEFHDHCN-XHPQRKPJSA-N
XLogP3.90
TPSA116.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.48
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_cyano_A(23)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(diethylamino)phenyl]-8-ethyl-6-imino-1-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?
The IUPAC name of 3-[4-(diethylamino)phenyl]-8-ethyl-6-imino-1-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile (CID 3363903) is 3-[4-(diethylamino)phenyl]-8-ethyl-6-imino-1-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile.
What is the SMILES notation for 3-[4-(diethylamino)phenyl]-8-ethyl-6-imino-1-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?
The canonical SMILES for 3-[4-(diethylamino)phenyl]-8-ethyl-6-imino-1-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile is [H]/N=C1\OC2(C)OC(c3ccc(N(CC)CC)cc3)C(C#N)(C#N)C1(C#N)C2CC.
What is the InChIKey of 3-[4-(diethylamino)phenyl]-8-ethyl-6-imino-1-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?
The InChIKey is ZRZOTLDEFHDHCN-XHPQRKPJSA-N. The full InChI is InChI=1S/C22H25N5O2/c1-5-17-20(4)28-18(15-8-10-16(11-9-15)27(6-2)7-3)21(12-23,13-24)22(17,14-25)19(26)29-20/h8-11,17-18,26H,5-7H2,1-4H3/b26-19-.
What are the key properties of 3-[4-(diethylamino)phenyl]-8-ethyl-6-imino-1-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile?
3-[4-(diethylamino)phenyl]-8-ethyl-6-imino-1-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile has a molecular weight of 391.48 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(diethylamino)phenyl]-8-ethyl-6-imino-1-methyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile is sourced from PubChem (CID 3363903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).